Stoner Ferromagnetism in Hole-Doped CuM^IIIAO₂ with M^IIIA = Al, Ga, and In

Abstract

Using density functional theory calculations, we examine the effect of hole doping on the magnetic and electronic properties of CuM IIIA O 2 , with M IIIA = Al, Ga, and In. CuM IIIA O 2 nonmagnetic semiconductors switch to ferromagnetic half-metals upon hole doping. For CuAlO 2 , the nonmagnetic-to-ferromagnetic transition occurs for hole densities of ∼7 × 10 19 /cm 3 . Ferromagnetism arises from an exchange splitting of the electronic states at the valence band edge, and it can be attributed to the high-lying Cu-d states. Hole doping induced by cation vacancies and substitutional divalent dopants is also investigated. Interestingly, both vacancies and nonmagnetic divalent dopants result in the emergence of ferromagnetism.

Tuning electronic structure for enhanced photocatalytic performance: theoretical and experimental investigation of CuM1−xM′xO2 (M, M′ = B, Al, Ga, In) solid solutions

“…Here, we substituted the M site with elements B, Al, Ga, and In to determine the lattice constants of CuMO 2 (refer to Table S1 †). Our findings are consistent with previously reported DFT calculated results, [29][30][31][32][33][34] as well as experimental measurements, 20,[35][36][37][38][39][40] reinforcing the reliability of our calculation method.…”